N-(2-methylpropyl)-1-[(1s,4s)-4-{[(3-ethoxy-2-hydroxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 436090
• 分子式: C22H33N5O3
• 平均质量: 415.52912
• 单一同位素质量: 415.25833994
• SMILES: c1(nnn(c1)[C@H]1CC[C@@H](NCc2c(c(OCC)ccc2)O)CC1)C(=O)NCC(C)C
• Canonical SMILES: CCOc1cccc(c1O)CN[C@@H]1CC[C@@H](CC1)n1nnc(c1)C(=O)NCC(C)C
• InChI: InChI=1S/C22H33N5O3/c1-4-30-20-7-5-6-16(21(20)28)13-23-17-8-10-18(11-9-17)27-14-19(25-26-27)22(29)24-12-15(2)3/h5-7,14-15,17-18,23,28H,4,8-13H2,1-3H3,(H,24,29)/t17-,18+
• InChIKey: RUCXMVBROHQZEH-HDICACEKSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methylpropyl)-1-[(1s,4s)-4-{[(3-ethoxy-2-hydroxyphenyl)methyl]amino}cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(2-methylpropyl)-1-[(1s,4s)-4-{[(3-ethoxy-2-hydroxyphenyl)methyl]amino}cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{cis-4-[(3-ethoxy-2-hydroxybenzyl)amino]cyclohexyl}-N-isobutyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 8.563943
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.10312684
• LogD (pH = 7.4): 0.89096874
• Log P: 1.9873651
• 摩尔折射率: 127.5868 cm^3
• 极化性: 44.647213 Å^3
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: 2.09
• LOG S: -4.56
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 6